USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ 172:sc= -0.814 (180deg=-0.857) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 78:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.947 -1.339 -0.281 1.00 0.00 N ATOM 2 CA ILE A 1 9.060 -1.140 0.902 1.00 0.00 C ATOM 3 C ILE A 1 7.965 -0.120 0.577 1.00 0.00 C ATOM 4 O ILE A 1 6.920 -0.100 1.194 1.00 0.00 O ATOM 5 CB ILE A 1 9.980 -0.607 2.000 1.00 0.00 C ATOM 6 CG1 ILE A 1 9.241 -0.637 3.342 1.00 0.00 C ATOM 7 CG2 ILE A 1 10.384 0.832 1.675 1.00 0.00 C ATOM 8 CD1 ILE A 1 10.160 -1.220 4.418 1.00 0.00 C ATOM 0 H1 ILE A 1 10.761 -1.926 -0.009 1.00 0.00 H new ATOM 0 H2 ILE A 1 9.415 -1.814 -1.038 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.284 -0.416 -0.622 1.00 0.00 H new ATOM 0 HA ILE A 1 8.558 -2.060 1.201 1.00 0.00 H new ATOM 0 HB ILE A 1 10.872 -1.230 2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 1 8.930 0.370 3.621 1.00 0.00 H new ATOM 0 HG13 ILE A 1 8.336 -1.238 3.257 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.040 1.211 2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 1 10.908 0.856 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 1 9.492 1.456 1.615 1.00 0.00 H new ATOM 0 HD11 ILE A 1 9.635 -1.241 5.373 1.00 0.00 H new ATOM 0 HD12 ILE A 1 10.449 -2.234 4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 1 11.052 -0.601 4.509 1.00 0.00 H new ATOM 22 N LEU A 2 8.198 0.726 -0.389 1.00 0.00 N ATOM 23 CA LEU A 2 7.167 1.743 -0.752 1.00 0.00 C ATOM 24 C LEU A 2 5.964 1.062 -1.410 1.00 0.00 C ATOM 25 O LEU A 2 4.830 1.291 -1.038 1.00 0.00 O ATOM 26 CB LEU A 2 7.864 2.675 -1.744 1.00 0.00 C ATOM 27 CG LEU A 2 9.156 3.209 -1.123 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.225 3.348 -2.208 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.890 4.579 -0.493 1.00 0.00 C ATOM 0 H LEU A 2 9.055 0.758 -0.942 1.00 0.00 H new ATOM 0 HA LEU A 2 6.791 2.281 0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.086 2.140 -2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.205 3.503 -2.006 1.00 0.00 H new ATOM 0 HG LEU A 2 9.504 2.516 -0.357 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.145 3.729 -1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.415 2.374 -2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.878 4.041 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.810 4.961 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.542 5.271 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.128 4.482 0.280 1.00 0.00 H new ATOM 41 N GLY A 3 6.202 0.225 -2.382 1.00 0.00 N ATOM 42 CA GLY A 3 5.072 -0.469 -3.060 1.00 0.00 C ATOM 43 C GLY A 3 4.250 -1.235 -2.023 1.00 0.00 C ATOM 44 O GLY A 3 3.092 -1.537 -2.232 1.00 0.00 O ATOM 0 H GLY A 3 7.130 -0.008 -2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.442 0.256 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.453 -1.155 -3.816 1.00 0.00 H new ATOM 48 N LYS A 4 4.840 -1.552 -0.902 1.00 0.00 N ATOM 49 CA LYS A 4 4.093 -2.297 0.150 1.00 0.00 C ATOM 50 C LYS A 4 3.099 -1.367 0.848 1.00 0.00 C ATOM 51 O LYS A 4 2.044 -1.784 1.285 1.00 0.00 O ATOM 52 CB LYS A 4 5.162 -2.776 1.132 1.00 0.00 C ATOM 53 CG LYS A 4 6.099 -3.759 0.427 1.00 0.00 C ATOM 54 CD LYS A 4 5.803 -5.181 0.907 1.00 0.00 C ATOM 55 CE LYS A 4 6.477 -6.186 -0.030 1.00 0.00 C ATOM 56 NZ LYS A 4 5.405 -7.155 -0.391 1.00 0.00 N ATOM 0 H LYS A 4 5.807 -1.327 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 4 3.518 -3.127 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.729 -1.926 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.693 -3.256 1.991 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.966 -3.693 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.137 -3.502 0.637 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.168 -5.316 1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.727 -5.353 0.928 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.878 -5.693 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.312 -6.686 0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.791 -7.877 -1.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.047 -7.614 0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.627 -6.652 -0.864 1.00 0.00 H new ATOM 70 N ILE A 5 3.427 -0.111 0.954 1.00 0.00 N ATOM 71 CA ILE A 5 2.503 0.850 1.621 1.00 0.00 C ATOM 72 C ILE A 5 1.351 1.207 0.681 1.00 0.00 C ATOM 73 O ILE A 5 0.193 1.135 1.043 1.00 0.00 O ATOM 74 CB ILE A 5 3.357 2.082 1.916 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.376 1.744 3.007 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.460 3.225 2.395 1.00 0.00 C ATOM 77 CD1 ILE A 5 3.657 1.595 4.350 1.00 0.00 C ATOM 0 H ILE A 5 4.297 0.294 0.607 1.00 0.00 H new ATOM 0 HA ILE A 5 2.059 0.438 2.527 1.00 0.00 H new ATOM 0 HB ILE A 5 3.879 2.387 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.898 0.820 2.758 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.130 2.529 3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.071 4.103 2.605 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.732 3.466 1.620 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.937 2.921 3.302 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.383 1.354 5.127 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.155 2.530 4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.920 0.795 4.281 1.00 0.00 H new ATOM 89 N TRP A 6 1.664 1.592 -0.522 1.00 0.00 N ATOM 90 CA TRP A 6 0.598 1.955 -1.496 1.00 0.00 C ATOM 91 C TRP A 6 -0.317 0.755 -1.750 1.00 0.00 C ATOM 92 O TRP A 6 -1.514 0.894 -1.905 1.00 0.00 O ATOM 93 CB TRP A 6 1.359 2.330 -2.764 1.00 0.00 C ATOM 94 CG TRP A 6 2.463 3.270 -2.411 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.772 3.052 -2.659 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.381 4.554 -1.734 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.500 4.122 -2.178 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.686 5.079 -1.602 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.309 5.309 -1.229 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.922 6.310 -0.991 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.539 6.549 -0.612 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.845 7.049 -0.494 1.00 0.00 C ATOM 0 H TRP A 6 2.617 1.672 -0.876 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.040 2.764 -1.141 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.764 1.436 -3.238 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.685 2.795 -3.483 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.182 2.183 -3.153 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.515 4.197 -2.240 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.300 4.933 -1.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.929 6.689 -0.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.708 7.120 -0.227 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.018 8.004 -0.020 1.00 0.00 H new ATOM 113 N LYS A 7 0.240 -0.422 -1.788 1.00 0.00 N ATOM 114 CA LYS A 7 -0.592 -1.635 -2.030 1.00 0.00 C ATOM 115 C LYS A 7 -1.465 -1.927 -0.807 1.00 0.00 C ATOM 116 O LYS A 7 -2.536 -2.490 -0.915 1.00 0.00 O ATOM 117 CB LYS A 7 0.412 -2.765 -2.257 1.00 0.00 C ATOM 118 CG LYS A 7 -0.338 -4.087 -2.434 1.00 0.00 C ATOM 119 CD LYS A 7 0.668 -5.226 -2.613 1.00 0.00 C ATOM 120 CE LYS A 7 0.155 -6.477 -1.897 1.00 0.00 C ATOM 121 NZ LYS A 7 0.446 -7.599 -2.831 1.00 0.00 N ATOM 0 H LYS A 7 1.237 -0.598 -1.662 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.265 -1.514 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.016 -2.557 -3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.096 -2.833 -1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.969 -4.278 -1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.997 -4.030 -3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.813 -5.434 -3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.638 -4.935 -2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.658 -6.619 -0.940 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.912 -6.403 -1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.123 -8.494 -2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.051 -7.440 -3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.470 -7.649 -3.006 1.00 0.00 H new ATOM 135 N GLY A 8 -1.014 -1.544 0.356 1.00 0.00 N ATOM 136 CA GLY A 8 -1.817 -1.797 1.586 1.00 0.00 C ATOM 137 C GLY A 8 -2.960 -0.784 1.665 1.00 0.00 C ATOM 138 O GLY A 8 -3.985 -1.036 2.265 1.00 0.00 O ATOM 0 H GLY A 8 -0.125 -1.067 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.216 -2.811 1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.184 -1.717 2.470 1.00 0.00 H new ATOM 142 N ILE A 9 -2.791 0.361 1.061 1.00 0.00 N ATOM 143 CA ILE A 9 -3.870 1.389 1.101 1.00 0.00 C ATOM 144 C ILE A 9 -5.077 0.919 0.288 1.00 0.00 C ATOM 145 O ILE A 9 -6.202 0.966 0.743 1.00 0.00 O ATOM 146 CB ILE A 9 -3.250 2.638 0.471 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.198 3.217 1.419 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.342 3.681 0.225 1.00 0.00 C ATOM 149 CD1 ILE A 9 -2.836 3.500 2.780 1.00 0.00 C ATOM 0 H ILE A 9 -1.954 0.629 0.543 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.225 1.578 2.114 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.781 2.373 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.371 2.516 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.784 4.135 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.901 4.571 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.093 3.269 -0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.811 3.947 1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.086 3.912 3.455 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.648 4.217 2.659 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.229 2.573 3.197 1.00 0.00 H new ATOM 161 N LYS A 10 -4.847 0.465 -0.911 1.00 0.00 N ATOM 162 CA LYS A 10 -5.978 -0.012 -1.757 1.00 0.00 C ATOM 163 C LYS A 10 -6.583 -1.286 -1.159 1.00 0.00 C ATOM 164 O LYS A 10 -7.728 -1.612 -1.396 1.00 0.00 O ATOM 165 CB LYS A 10 -5.354 -0.306 -3.122 1.00 0.00 C ATOM 166 CG LYS A 10 -5.755 0.790 -4.112 1.00 0.00 C ATOM 167 CD LYS A 10 -6.925 0.301 -4.969 1.00 0.00 C ATOM 168 CE LYS A 10 -6.388 -0.499 -6.157 1.00 0.00 C ATOM 169 NZ LYS A 10 -7.445 -0.392 -7.201 1.00 0.00 N ATOM 0 H LYS A 10 -3.925 0.403 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.782 0.721 -1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.268 -0.353 -3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.687 -1.278 -3.485 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.038 1.695 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.908 1.048 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.593 -0.319 -4.371 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.510 1.150 -5.323 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.441 -0.093 -6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.207 -1.538 -5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.150 -0.916 -8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.333 -0.793 -6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.591 0.608 -7.446 1.00 0.00 H new ATOM 183 N SER A 11 -5.820 -2.006 -0.382 1.00 0.00 N ATOM 184 CA SER A 11 -6.351 -3.256 0.232 1.00 0.00 C ATOM 185 C SER A 11 -7.190 -2.922 1.468 1.00 0.00 C ATOM 186 O SER A 11 -8.032 -3.691 1.887 1.00 0.00 O ATOM 187 CB SER A 11 -5.112 -4.061 0.625 1.00 0.00 C ATOM 188 OG SER A 11 -4.339 -4.328 -0.537 1.00 0.00 O ATOM 0 H SER A 11 -4.853 -1.783 -0.146 1.00 0.00 H new ATOM 0 HA SER A 11 -6.997 -3.810 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.518 -3.506 1.351 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.407 -4.995 1.102 1.00 0.00 H new ATOM 0 HG SER A 11 -3.831 -3.527 -0.783 1.00 0.00 H new ATOM 194 N LEU A 12 -6.966 -1.778 2.056 1.00 0.00 N ATOM 195 CA LEU A 12 -7.752 -1.393 3.265 1.00 0.00 C ATOM 196 C LEU A 12 -9.075 -0.744 2.849 1.00 0.00 C ATOM 197 O LEU A 12 -10.066 -0.831 3.547 1.00 0.00 O ATOM 198 CB LEU A 12 -6.870 -0.388 4.006 1.00 0.00 C ATOM 199 CG LEU A 12 -6.339 -1.026 5.292 1.00 0.00 C ATOM 200 CD1 LEU A 12 -4.837 -1.280 5.153 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.589 -0.080 6.468 1.00 0.00 C ATOM 0 H LEU A 12 -6.274 -1.093 1.752 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.002 -2.252 3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.040 -0.079 3.371 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.442 0.509 4.242 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.852 -1.971 5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.459 -1.734 6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.658 -1.952 4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.323 -0.335 4.978 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.212 -0.532 7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.075 0.865 6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.659 0.103 6.567 1.00 0.00 H new ATOM 213 N PHE A 13 -9.097 -0.092 1.718 1.00 0.00 N ATOM 214 CA PHE A 13 -10.356 0.562 1.260 1.00 0.00 C ATOM 215 C PHE A 13 -11.525 -0.426 1.338 1.00 0.00 C ATOM 216 O PHE A 13 -11.345 -1.617 1.187 1.00 0.00 O ATOM 217 CB PHE A 13 -10.088 0.960 -0.193 1.00 0.00 C ATOM 218 CG PHE A 13 -9.565 2.375 -0.239 1.00 0.00 C ATOM 219 CD1 PHE A 13 -8.459 2.738 0.540 1.00 0.00 C ATOM 220 CD2 PHE A 13 -10.185 3.325 -1.060 1.00 0.00 C ATOM 221 CE1 PHE A 13 -7.974 4.051 0.497 1.00 0.00 C ATOM 222 CE2 PHE A 13 -9.699 4.637 -1.103 1.00 0.00 C ATOM 223 CZ PHE A 13 -8.594 5.000 -0.325 1.00 0.00 C ATOM 0 H PHE A 13 -8.299 0.016 1.092 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.624 1.420 1.876 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.364 0.279 -0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -11.004 0.880 -0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.981 2.006 1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -11.038 3.045 -1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.122 4.332 1.098 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.177 5.369 -1.737 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.219 6.012 -0.359 1.00 0.00 H new HETATM 233 N NH2 A 14 -12.726 0.026 1.569 1.00 0.00 N TER 236 NH2 A 14